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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/68/1556899.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556899
loop_
_publ_author_name
'Zhuang, Zhihua'
'Chen, Wei'
_publ_section_title
;
 One-step rapid synthesis of
 Ni₆(C₁₂H₂₅S)₁₂ nanoclusters
 for electrochemical sensing of ascorbic acid.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              2621
_journal_page_last               2630
_journal_paper_doi               10.1039/c9an01947b
_journal_volume                  145
_journal_year                    2020
_chemical_formula_moiety         'C144 H300 Ni6 S12'
_chemical_formula_sum            'C144 H300 Ni6 S12'
_chemical_formula_weight         2768.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                108.331(3)
_cell_angle_beta                 108.152(3)
_cell_angle_gamma                101.306(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0353(6)
_cell_length_b                   18.6391(9)
_cell_length_c                   19.8731(10)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      43.62
_cell_measurement_theta_min      2.56
_cell_volume                     4117.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30754
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        44.662
_diffrn_reflns_theta_max         44.661
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3220
_reflns_number_total             6536
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9an01947b2.cif
_cod_data_source_block           zzh01_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 1556899.cif.'
_cod_database_code               1556899
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.29858(15) 0.49091(10) 0.54338(10) 0.0735(8) Uani 1 1 d . .
Ni2 Ni 0.48635(15) 0.49521(10) 0.34849(10) 0.0742(8) Uani 1 1 d . .
Ni3 Ni 0.28552(16) 0.48608(10) 0.39077(10) 0.0758(8) Uani 1 1 d . .
S1 S 0.4030(3) 0.57895(17) 0.66291(18) 0.0771(11) Uani 1 1 d . .
S2 S 0.1940(3) 0.40077(17) 0.42455(18) 0.0796(11) Uani 1 1 d . .
S3 S 0.3487(3) 0.40822(17) 0.59521(18) 0.0791(11) Uani 1 1 d . .
S4 S 0.3241(3) 0.39950(17) 0.30586(19) 0.0778(11) Uani 1 1 d . .
S5 S 0.2710(3) 0.57418(17) 0.48758(18) 0.0793(11) Uani 1 1 d . .
S6 S 0.3785(3) 0.57187(18) 0.35844(19) 0.0840(11) Uani 1 1 d . .
C1 C 0.4608(11) 0.6808(6) 0.6740(7) 0.086(4) Uani 1 1 d . .
H1A H 0.542066 0.693754 0.686214 0.104 Uiso 1 1 calc R U
H1B H 0.424428 0.685595 0.625683 0.104 Uiso 1 1 calc R U
C2 C 0.4415(11) 0.7385(7) 0.7372(7) 0.088(4) Uani 1 1 d . .
H2A H 0.475938 0.731935 0.784777 0.105 Uiso 1 1 calc R U
H2B H 0.360070 0.725482 0.724071 0.105 Uiso 1 1 calc R U
C3 C 0.4896(10) 0.8244(7) 0.7511(7) 0.087(4) Uani 1 1 d . .
H3A H 0.456292 0.830809 0.703225 0.104 Uiso 1 1 calc R U
H3B H 0.571320 0.837749 0.765136 0.104 Uiso 1 1 calc R U
C4 C 0.4681(11) 0.8830(7) 0.8143(7) 0.100(5) Uani 1 1 d . .
H4A H 0.386323 0.870126 0.799532 0.120 Uiso 1 1 calc R U
H4B H 0.499717 0.875402 0.861667 0.120 Uiso 1 1 calc R U
C5 C 0.5173(10) 0.9688(7) 0.8305(7) 0.088(4) Uani 1 1 d . .
H5A H 0.483891 0.976901 0.783631 0.106 Uiso 1 1 calc R U
H5B H 0.598739 0.981438 0.843837 0.106 Uiso 1 1 calc R U
C6 C 0.4983(12) 1.0270(8) 0.8955(8) 0.102(5) Uani 1 1 d . .
H6A H 0.416755 1.014085 0.882158 0.122 Uiso 1 1 calc R U
H6B H 0.531661 1.018768 0.942299 0.122 Uiso 1 1 calc R U
C7 C 0.5467(11) 1.1134(8) 0.9126(8) 0.098(4) Uani 1 1 d . .
H7A H 0.628242 1.126472 0.926137 0.118 Uiso 1 1 calc R U
H7B H 0.513325 1.121764 0.865903 0.118 Uiso 1 1 calc R U
C8 C 0.5273(12) 1.1695(8) 0.9762(8) 0.109(5) Uani 1 1 d . .
H8A H 0.560640 1.160757 1.022687 0.131 Uiso 1 1 calc R U
H8B H 0.445733 1.155930 0.962534 0.131 Uiso 1 1 calc R U
C9 C 0.5744(13) 1.2560(8) 0.9945(9) 0.124(5) Uani 1 1 d . .
H9A H 0.540678 1.264073 0.947678 0.149 Uiso 1 1 calc R U
H9B H 0.655742 1.268699 1.007113 0.149 Uiso 1 1 calc R U
C10 C 0.5585(16) 1.3174(11) 1.0600(10) 0.169(7) Uani 1 1 d D U
H10A H 0.604995 1.318650 1.109414 0.203 Uiso 1 1 calc R U
H10B H 0.479261 1.301537 1.053172 0.203 Uiso 1 1 calc R U
C11 C 0.594(2) 1.4034(12) 1.0598(14) 0.235(11) Uani 1 1 d D U
H11A H 0.644954 1.408176 1.033605 0.282 Uiso 1 1 calc R U
H11B H 0.528194 1.417816 1.036953 0.282 Uiso 1 1 calc R U
C12 C 0.653(3) 1.4505(14) 1.1441(15) 0.43(2) Uani 1 1 d D U
H12A H 0.680873 1.506094 1.154415 0.649 Uiso 1 1 calc R U
H12B H 0.600563 1.442736 1.168059 0.649 Uiso 1 1 calc R U
H12C H 0.715959 1.433207 1.164749 0.649 Uiso 1 1 calc R U
C13 C 0.2376(11) 0.3120(6) 0.4077(7) 0.088(4) Uani 1 1 d . .
H13A H 0.313843 0.325057 0.408403 0.105 Uiso 1 1 calc R U
H13B H 0.239962 0.294244 0.448930 0.105 Uiso 1 1 calc R U
C14 C 0.1551(11) 0.2442(7) 0.3298(8) 0.089(4) Uani 1 1 d . .
H14A H 0.079953 0.228151 0.330213 0.107 Uiso 1 1 calc R U
H14B H 0.148546 0.262831 0.288650 0.107 Uiso 1 1 calc R U
C15 C 0.1983(11) 0.1735(7) 0.3149(8) 0.093(4) Uani 1 1 d . .
H15A H 0.271726 0.190150 0.312196 0.112 Uiso 1 1 calc R U
H15B H 0.210779 0.158903 0.358836 0.112 Uiso 1 1 calc R U
C16 C 0.1213(11) 0.1006(7) 0.2426(8) 0.093(4) Uani 1 1 d . .
H16A H 0.108916 0.114669 0.198425 0.111 Uiso 1 1 calc R U
H16B H 0.047812 0.083402 0.245127 0.111 Uiso 1 1 calc R U
C17 C 0.1679(11) 0.0319(8) 0.2304(7) 0.099(5) Uani 1 1 d . .
H17A H 0.182093 0.019335 0.275630 0.119 Uiso 1 1 calc R U
H17B H 0.240915 0.049507 0.227550 0.119 Uiso 1 1 calc R U
C18 C 0.0936(11) -0.0444(8) 0.1593(7) 0.093(4) Uani 1 1 d . .
H18A H 0.020403 -0.062113 0.162033 0.111 Uiso 1 1 calc R U
H18B H 0.079664 -0.032106 0.114028 0.111 Uiso 1 1 calc R U
C19 C 0.1403(12) -0.1115(8) 0.1483(8) 0.103(5) Uani 1 1 d . .
H19A H 0.155600 -0.123167 0.194015 0.123 Uiso 1 1 calc R U
H19B H 0.212657 -0.094233 0.144466 0.123 Uiso 1 1 calc R U
C20 C 0.0651(12) -0.1871(9) 0.0787(9) 0.109(5) Uani 1 1 d . .
H20A H -0.007075 -0.203922 0.082939 0.131 Uiso 1 1 calc R U
H20B H 0.049360 -0.174802 0.033349 0.131 Uiso 1 1 calc R U
C21 C 0.1085(12) -0.2563(9) 0.0648(9) 0.110(5) Uani 1 1 d . .
H21A H 0.121797 -0.269735 0.109419 0.133 Uiso 1 1 calc R U
H21B H 0.181996 -0.238898 0.062378 0.133 Uiso 1 1 calc R U
C22 C 0.0353(13) -0.3310(9) -0.0061(9) 0.120(5) Uani 1 1 d . .
H22A H -0.036287 -0.350583 -0.002083 0.144 Uiso 1 1 calc R U
H22B H 0.017792 -0.317081 -0.050512 0.144 Uiso 1 1 calc R U
C23 C 0.0824(16) -0.3963(11) -0.0214(11) 0.175(8) Uani 1 1 d . .
H23A H 0.098734 -0.411430 0.022327 0.210 Uiso 1 1 calc R U
H23B H 0.154107 -0.377305 -0.025406 0.210 Uiso 1 1 calc R U
C24 C 0.0057(17) -0.4689(9) -0.0933(11) 0.205(10) Uani 1 1 d . .
H24A H 0.042166 -0.509115 -0.099584 0.308 Uiso 1 1 calc R U
H24B H -0.064862 -0.489140 -0.089430 0.308 Uiso 1 1 calc R U
H24C H -0.009421 -0.454972 -0.137221 0.308 Uiso 1 1 calc R U
C25 C 0.2969(13) 0.4120(9) 0.6717(8) 0.121(6) Uani 1 1 d . .
H25A H 0.336379 0.386133 0.701823 0.146 Uiso 1 1 calc R U
H25B H 0.318002 0.467557 0.705957 0.146 Uiso 1 1 calc R U
C26 C 0.1829(18) 0.3775(12) 0.6479(13) 0.183(9) Uani 1 1 d . U
H26A H 0.143854 0.411272 0.629657 0.219 Uiso 1 1 calc R U
H26B H 0.167474 0.375152 0.691993 0.219 Uiso 1 1 calc R U
C27 C 0.1355(17) 0.2968(12) 0.5864(13) 0.187(9) Uani 1 1 d . U
H27A H 0.057553 0.275258 0.580360 0.225 Uiso 1 1 calc R U
H27B H 0.130833 0.302835 0.538890 0.225 Uiso 1 1 calc R U
C28 C 0.1880(17) 0.2358(9) 0.5901(13) 0.187(9) Uani 1 1 d . U
H28A H 0.189071 0.226008 0.635430 0.224 Uiso 1 1 calc R U
H28B H 0.266735 0.256255 0.597155 0.224 Uiso 1 1 calc R U
C29 C 0.1314(16) 0.1581(12) 0.5212(12) 0.171(7) Uani 1 1 d . U
H29A H 0.054747 0.137960 0.517964 0.205 Uiso 1 1 calc R U
H29B H 0.123124 0.171008 0.476586 0.205 Uiso 1 1 calc R U
C30 C 0.1722(16) 0.0935(11) 0.5097(13) 0.168(8) Uani 1 1 d . U
H30A H 0.178259 0.079789 0.553643 0.202 Uiso 1 1 calc R U
H30B H 0.249709 0.114261 0.514686 0.202 Uiso 1 1 calc R U
C31 C 0.1191(19) 0.0171(14) 0.4411(12) 0.181(9) Uani 1 1 d . .
H31A H 0.040404 -0.001253 0.434872 0.217 Uiso 1 1 calc R U
H31B H 0.116458 0.031546 0.397895 0.217 Uiso 1 1 calc R U
C32 C 0.1516(16) -0.0505(12) 0.4268(13) 0.166(8) Uani 1 1 d . U
H32A H 0.154712 -0.064804 0.470135 0.199 Uiso 1 1 calc R U
H32B H 0.230007 -0.032316 0.432533 0.199 Uiso 1 1 calc R U
C33 C 0.0977(18) -0.1263(15) 0.3586(13) 0.183(9) Uani 1 1 d . U
H33A H 0.018303 -0.142905 0.351324 0.219 Uiso 1 1 calc R U
H33B H 0.098243 -0.112165 0.315724 0.219 Uiso 1 1 calc R U
C34 C 0.1260(18) -0.1945(13) 0.3451(14) 0.179(9) Uani 1 1 d . .
H34A H 0.203731 -0.177625 0.349009 0.215 Uiso 1 1 calc R U
H34B H 0.132049 -0.205064 0.390684 0.215 Uiso 1 1 calc R U
C35 C 0.077(2) -0.2695(16) 0.2852(14) 0.232(12) Uani 1 1 d . U
H35A H -0.003188 -0.281593 0.276464 0.278 Uiso 1 1 calc R U
H35B H 0.081550 -0.258493 0.241497 0.278 Uiso 1 1 calc R U
C36 C 0.0915(19) -0.3441(12) 0.2696(13) 0.230(11) Uani 1 1 d . U
H36A H 0.036593 -0.380929 0.218889 0.345 Uiso 1 1 calc R U
H36B H 0.167215 -0.339624 0.271691 0.345 Uiso 1 1 calc R U
H36C H 0.080895 -0.363155 0.307311 0.345 Uiso 1 1 calc R U
C37 C 0.2438(10) 0.3928(7) 0.2085(7) 0.091(4) Uani 1 1 d . .
H37A H 0.162678 0.373368 0.195982 0.109 Uiso 1 1 calc R U
H37B H 0.261701 0.445850 0.208469 0.109 Uiso 1 1 calc R U
C38 C 0.2709(11) 0.3382(8) 0.1474(7) 0.093(4) Uani 1 1 d . .
H38A H 0.353053 0.354068 0.163318 0.111 Uiso 1 1 calc R U
H38B H 0.238314 0.344935 0.099616 0.111 Uiso 1 1 calc R U
C39 C 0.2257(10) 0.2497(8) 0.1318(7) 0.091(4) Uani 1 1 d . .
H39A H 0.260683 0.242599 0.178967 0.109 Uiso 1 1 calc R U
H39B H 0.143979 0.234359 0.117786 0.109 Uiso 1 1 calc R U
C40 C 0.2492(11) 0.1946(8) 0.0678(7) 0.091(4) Uani 1 1 d . .
H40A H 0.216429 0.202916 0.020955 0.109 Uiso 1 1 calc R U
H40B H 0.331122 0.208743 0.082483 0.109 Uiso 1 1 calc R U
C41 C 0.2011(10) 0.1071(8) 0.0509(8) 0.089(4) Uani 1 1 d . .
H41A H 0.119438 0.093430 0.037165 0.107 Uiso 1 1 calc R U
H41B H 0.234741 0.098905 0.097670 0.107 Uiso 1 1 calc R U
C42 C 0.2219(12) 0.0508(8) -0.0136(8) 0.098(4) Uani 1 1 d . .
H42A H 0.190965 0.060683 -0.059685 0.118 Uiso 1 1 calc R U
H42B H 0.303662 0.063360 0.001142 0.118 Uiso 1 1 calc R U
C43 C 0.1707(11) -0.0369(8) -0.0333(7) 0.091(4) Uani 1 1 d . .
H43A H 0.200952 -0.046230 0.013184 0.109 Uiso 1 1 calc R U
H43B H 0.088964 -0.049163 -0.048331 0.109 Uiso 1 1 calc R U
C44 C 0.1909(11) -0.0942(9) -0.0963(8) 0.097(4) Uani 1 1 d . .
H44A H 0.272601 -0.083940 -0.080021 0.117 Uiso 1 1 calc R U
H44B H 0.164599 -0.082900 -0.141989 0.117 Uiso 1 1 calc R U
C45 C 0.1339(11) -0.1823(8) -0.1188(8) 0.097(4) Uani 1 1 d . .
H45A H 0.159228 -0.193447 -0.072944 0.117 Uiso 1 1 calc R U
H45B H 0.052142 -0.192797 -0.135997 0.117 Uiso 1 1 calc R U
C46 C 0.1558(12) -0.2389(9) -0.1803(8) 0.106(5) Uani 1 1 d . .
H46A H 0.130623 -0.227904 -0.226253 0.127 Uiso 1 1 calc R U
H46B H 0.237534 -0.228776 -0.163148 0.127 Uiso 1 1 calc R U
C47 C 0.0997(13) -0.3240(9) -0.2016(9) 0.123(5) Uani 1 1 d . .
H47A H 0.018273 -0.333571 -0.217097 0.148 Uiso 1 1 calc R U
H47B H 0.126589 -0.335114 -0.155828 0.148 Uiso 1 1 calc R U
C48 C 0.1175(13) -0.3817(8) -0.2643(8) 0.142(6) Uani 1 1 d . .
H48A H 0.077497 -0.435218 -0.273644 0.213 Uiso 1 1 calc R U
H48B H 0.088964 -0.372812 -0.310714 0.213 Uiso 1 1 calc R U
H48C H 0.197587 -0.374359 -0.249272 0.213 Uiso 1 1 calc R U
C49 C 0.1200(9) 0.5654(7) 0.4603(7) 0.087(4) Uani 1 1 d . .
H49A H 0.093284 0.577425 0.415091 0.105 Uiso 1 1 calc R U
H49B H 0.075547 0.511006 0.447127 0.105 Uiso 1 1 calc R U
C50 C 0.1030(10) 0.6229(8) 0.5268(7) 0.091(4) Uani 1 1 d . .
H50A H 0.135488 0.613237 0.572846 0.109 Uiso 1 1 calc R U
H50B H 0.021802 0.611964 0.513927 0.109 Uiso 1 1 calc R U
C51 C 0.1587(11) 0.7127(7) 0.5451(7) 0.089(4) Uani 1 1 d . .
H51A H 0.240727 0.724840 0.562060 0.107 Uiso 1 1 calc R U
H51B H 0.130684 0.721589 0.498135 0.107 Uiso 1 1 calc R U
C52 C 0.1337(11) 0.7685(8) 0.6064(7) 0.092(4) Uani 1 1 d . .
H52A H 0.163673 0.760549 0.653734 0.110 Uiso 1 1 calc R U
H52B H 0.051576 0.755074 0.590090 0.110 Uiso 1 1 calc R U
C53 C 0.1844(11) 0.8565(8) 0.6234(7) 0.092(4) Uani 1 1 d . .
H53A H 0.266424 0.869622 0.639267 0.111 Uiso 1 1 calc R U
H53B H 0.154161 0.864269 0.575973 0.111 Uiso 1 1 calc R U
C54 C 0.1609(12) 0.9136(8) 0.6850(7) 0.097(4) Uani 1 1 d . .
H54A H 0.078826 0.900624 0.668853 0.116 Uiso 1 1 calc R U
H54B H 0.190513 0.905407 0.732206 0.116 Uiso 1 1 calc R U
C55 C 0.2113(12) 1.0004(8) 0.7025(8) 0.101(5) Uani 1 1 d . .
H55A H 0.293255 1.013098 0.718591 0.121 Uiso 1 1 calc R U
H55B H 0.181860 1.008228 0.655048 0.121 Uiso 1 1 calc R U
C56 C 0.1888(11) 1.0579(8) 0.7630(8) 0.098(4) Uani 1 1 d . .
H56A H 0.218580 1.050274 0.810460 0.117 Uiso 1 1 calc R U
H56B H 0.106755 1.044954 0.746991 0.117 Uiso 1 1 calc R U
C57 C 0.2385(12) 1.1449(9) 0.7803(8) 0.108(5) Uani 1 1 d . .
H57A H 0.320795 1.158503 0.797648 0.129 Uiso 1 1 calc R U
H57B H 0.210096 1.152634 0.732690 0.129 Uiso 1 1 calc R U
C58 C 0.2123(13) 1.2013(9) 0.8401(8) 0.117(5) Uani 1 1 d . .
H58A H 0.129982 1.187221 0.822893 0.141 Uiso 1 1 calc R U
H58B H 0.241361 1.193843 0.887730 0.141 Uiso 1 1 calc R U
C59 C 0.2600(14) 1.2873(9) 0.8570(9) 0.142(6) Uani 1 1 d . .
H59A H 0.230126 1.294924 0.809518 0.171 Uiso 1 1 calc R U
H59B H 0.342179 1.301268 0.873612 0.171 Uiso 1 1 calc R U
C60 C 0.2348(15) 1.3434(8) 0.9174(9) 0.160(7) Uani 1 1 d . .
H60A H 0.268640 1.397357 0.924609 0.241 Uiso 1 1 calc R U
H60B H 0.153646 1.331306 0.900998 0.241 Uiso 1 1 calc R U
H60C H 0.265915 1.337662 0.965215 0.241 Uiso 1 1 calc R U
C61 C 0.4627(10) 0.6674(6) 0.4412(7) 0.091(4) Uani 1 1 d . .
H61A H 0.480311 0.658457 0.488426 0.109 Uiso 1 1 calc R U
H61B H 0.534293 0.688225 0.437783 0.109 Uiso 1 1 calc R U
C62 C 0.4017(11) 0.7299(7) 0.4460(7) 0.090(4) Uani 1 1 d . .
H62A H 0.331047 0.710706 0.451203 0.108 Uiso 1 1 calc R U
H62B H 0.383233 0.739417 0.398987 0.108 Uiso 1 1 calc R U
C63 C 0.4803(11) 0.8081(8) 0.5163(8) 0.095(4) Uani 1 1 d . .
H63A H 0.497310 0.797294 0.562518 0.114 Uiso 1 1 calc R U
H63B H 0.551749 0.824762 0.511114 0.114 Uiso 1 1 calc R U
C64 C 0.4335(12) 0.8753(8) 0.5272(8) 0.100(5) Uani 1 1 d . .
H64A H 0.361308 0.858414 0.531385 0.120 Uiso 1 1 calc R U
H64B H 0.417987 0.886976 0.481446 0.120 Uiso 1 1 calc R U
C65 C 0.5101(12) 0.9510(8) 0.5970(8) 0.100(5) Uani 1 1 d . .
H65A H 0.524820 0.939028 0.642535 0.121 Uiso 1 1 calc R U
H65B H 0.582579 0.967007 0.592945 0.121 Uiso 1 1 calc R U
C66 C 0.4673(12) 1.0204(8) 0.6098(8) 0.102(5) Uani 1 1 d . .
H66A H 0.451049 1.031843 0.563897 0.123 Uiso 1 1 calc R U
H66B H 0.395767 1.005002 0.615171 0.123 Uiso 1 1 calc R U
C67 C 0.5438(12) 1.0938(9) 0.6768(8) 0.108(5) Uani 1 1 d . .
H67A H 0.615724 1.108675 0.671710 0.130 Uiso 1 1 calc R U
H67B H 0.559257 1.082416 0.722703 0.130 Uiso 1 1 calc R U
C68 C 0.5013(12) 1.1650(9) 0.6895(9) 0.114(5) Uani 1 1 d . .
H68A H 0.484079 1.175753 0.643219 0.137 Uiso 1 1 calc R U
H68B H 0.430573 1.150845 0.696186 0.137 Uiso 1 1 calc R U
C69 C 0.5835(13) 1.2410(10) 0.7582(9) 0.116(5) Uani 1 1 d . .
H69A H 0.601185 1.229932 0.804323 0.139 Uiso 1 1 calc R U
H69B H 0.654060 1.255119 0.751269 0.139 Uiso 1 1 calc R U
C70 C 0.5430(15) 1.3118(11) 0.7721(11) 0.141(6) Uani 1 1 d . .
H70A H 0.474617 1.299659 0.781874 0.169 Uiso 1 1 calc R U
H70B H 0.523612 1.323128 0.726125 0.169 Uiso 1 1 calc R U
C71 C 0.6368(18) 1.3876(11) 0.8429(11) 0.181(9) Uani 1 1 d . .
H71A H 0.660710 1.374590 0.887651 0.217 Uiso 1 1 calc R U
H71B H 0.702927 1.401966 0.831178 0.217 Uiso 1 1 calc R U
C72 C 0.5992(19) 1.4516(11) 0.8605(12) 0.219(10) Uani 1 1 d . .
H72A H 0.659338 1.496186 0.903873 0.328 Uiso 1 1 calc R U
H72B H 0.577000 1.465524 0.816707 0.328 Uiso 1 1 calc R U
H72C H 0.534784 1.438148 0.873179 0.328 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S5 Ni1 S3 171.49(14) . .
S5 Ni1 S1 98.64(13) . .
S3 Ni1 S1 81.60(13) . .
S5 Ni1 S2 82.54(13) . .
S3 Ni1 S2 97.26(13) . .
S1 Ni1 S2 178.82(15) . .
S5 Ni1 Ni2 124.75(11) . 2_666
S3 Ni1 Ni2 49.47(10) . 2_666
S1 Ni1 Ni2 49.47(9) . 2_666
S2 Ni1 Ni2 129.87(11) . 2_666
S5 Ni1 Ni3 47.55(9) . .
S3 Ni1 Ni3 126.92(11) . .
S1 Ni1 Ni3 133.28(11) . .
S2 Ni1 Ni3 47.72(9) . .
Ni2 Ni1 Ni3 117.44(8) 2_666 .
S4 Ni2 S1 98.62(13) . 2_666
S4 Ni2 S3 173.28(15) . 2_666
S1 Ni2 S3 81.71(13) 2_666 2_666
S4 Ni2 S6 82.78(13) . .
S1 Ni2 S6 178.13(14) 2_666 .
S3 Ni2 S6 97.04(13) 2_666 .
S4 Ni2 Ni1 126.05(12) . 2_666
S1 Ni2 Ni1 49.57(10) 2_666 2_666
S3 Ni2 Ni1 49.53(10) 2_666 2_666
S6 Ni2 Ni1 130.42(12) . 2_666
S4 Ni2 Ni3 47.40(9) . .
S1 Ni2 Ni3 134.65(11) 2_666 .
S3 Ni2 Ni3 128.38(11) 2_666 .
S6 Ni2 Ni3 47.21(9) . .
Ni1 Ni2 Ni3 120.25(8) 2_666 .
S5 Ni3 S6 96.83(13) . .
S5 Ni3 S2 82.82(12) . .
S6 Ni3 S2 179.32(16) . .
S5 Ni3 S4 171.68(16) . .
S6 Ni3 S4 82.86(12) . .
S2 Ni3 S4 97.41(12) . .
S5 Ni3 Ni1 47.71(9) . .
S6 Ni3 Ni1 131.45(12) . .
S2 Ni3 Ni1 47.91(9) . .
S4 Ni3 Ni1 127.20(12) . .
S5 Ni3 Ni2 127.35(11) . .
S6 Ni3 Ni2 47.41(9) . .
S2 Ni3 Ni2 132.44(11) . .
S4 Ni3 Ni2 47.30(9) . .
Ni1 Ni3 Ni2 122.31(8) . .
C1 S1 Ni2 115.8(4) . 2_666
C1 S1 Ni1 115.7(4) . .
Ni2 S1 Ni1 80.96(11) 2_666 .
C13 S2 Ni3 111.4(4) . .
C13 S2 Ni1 110.6(5) . .
Ni3 S2 Ni1 84.36(12) . .
C25 S3 Ni2 105.6(5) . 2_666
C25 S3 Ni1 110.7(5) . .
Ni2 S3 Ni1 81.00(12) 2_666 .
C37 S4 Ni2 104.1(4) . .
C37 S4 Ni3 109.1(4) . .
Ni2 S4 Ni3 85.30(12) . .
C49 S5 Ni3 107.7(4) . .
C49 S5 Ni1 106.0(4) . .
Ni3 S5 Ni1 84.74(12) . .
C61 S6 Ni3 111.7(4) . .
C61 S6 Ni2 109.1(4) . .
Ni3 S6 Ni2 85.38(12) . .
C2 C1 S1 110.7(8) . .
C2 C1 H1A 109.5 . .
S1 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
S1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C1 C2 C3 113.8(10) . .
C1 C2 H2A 108.8 . .
C3 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
C3 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C2 C3 C4 113.8(10) . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
C2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C5 C4 C3 114.9(11) . .
C5 C4 H4A 108.5 . .
C3 C4 H4A 108.5 . .
C5 C4 H4B 108.5 . .
C3 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C4 C5 C6 114.4(11) . .
C4 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
C4 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C7 C6 C5 115.3(11) . .
C7 C6 H6A 108.5 . .
C5 C6 H6A 108.5 . .
C7 C6 H6B 108.5 . .
C5 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
C8 C7 C6 114.7(11) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C7 C8 C9 116.0(12) . .
C7 C8 H8A 108.3 . .
C9 C8 H8A 108.3 . .
C7 C8 H8B 108.3 . .
C9 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
C8 C9 C10 118.8(13) . .
C8 C9 H9A 107.6 . .
C10 C9 H9A 107.6 . .
C8 C9 H9B 107.6 . .
C10 C9 H9B 107.6 . .
H9A C9 H9B 107.1 . .
C9 C10 C11 110.5(15) . .
C9 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C12 C11 C10 98.7(16) . .
C12 C11 H11A 112.0 . .
C10 C11 H11A 112.0 . .
C12 C11 H11B 112.0 . .
C10 C11 H11B 112.0 . .
H11A C11 H11B 109.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 S2 111.2(9) . .
C14 C13 H13A 109.4 . .
S2 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
S2 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C13 109.9(11) . .
C15 C14 H14A 109.7 . .
C13 C14 H14A 109.7 . .
C15 C14 H14B 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16 C15 C14 115.5(11) . .
C16 C15 H15A 108.4 . .
C14 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C14 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
C15 C16 C17 113.5(11) . .
C15 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
C15 C16 H16B 108.9 . .
C17 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C16 C17 C18 116.5(11) . .
C16 C17 H17A 108.2 . .
C18 C17 H17A 108.2 . .
C16 C17 H17B 108.2 . .
C18 C17 H17B 108.2 . .
H17A C17 H17B 107.3 . .
C19 C18 C17 115.8(11) . .
C19 C18 H18A 108.3 . .
C17 C18 H18A 108.3 . .
C19 C18 H18B 108.3 . .
C17 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
C18 C19 C20 115.4(11) . .
C18 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C21 C20 C19 117.5(12) . .
C21 C20 H20A 107.9 . .
C19 C20 H20A 107.9 . .
C21 C20 H20B 107.9 . .
C19 C20 H20B 107.9 . .
H20A C20 H20B 107.2 . .
C20 C21 C22 117.6(12) . .
C20 C21 H21A 107.9 . .
C22 C21 H21A 107.9 . .
C20 C21 H21B 107.9 . .
C22 C21 H21B 107.9 . .
H21A C21 H21B 107.2 . .
C23 C22 C21 116.8(14) . .
C23 C22 H22A 108.1 . .
C21 C22 H22A 108.1 . .
C23 C22 H22B 108.1 . .
C21 C22 H22B 108.1 . .
H22A C22 H22B 107.3 . .
C22 C23 C24 114.2(16) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 S3 116.1(14) . .
C26 C25 H25A 108.2 . .
S3 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
S3 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
C25 C26 C27 114.3(18) . .
C25 C26 H26A 108.7 . .
C27 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
C27 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C28 C27 C26 122(2) . .
C28 C27 H27A 106.8 . .
C26 C27 H27A 106.8 . .
C28 C27 H27B 106.8 . .
C26 C27 H27B 106.8 . .
H27A C27 H27B 106.6 . .
C27 C28 C29 115(2) . .
C27 C28 H28A 108.4 . .
C29 C28 H28A 108.4 . .
C27 C28 H28B 108.4 . .
C29 C28 H28B 108.4 . .
H28A C28 H28B 107.5 . .
C30 C29 C28 125(2) . .
C30 C29 H29A 106.1 . .
C28 C29 H29A 106.1 . .
C30 C29 H29B 106.1 . .
C28 C29 H29B 106.1 . .
H29A C29 H29B 106.3 . .
C29 C30 C31 126(2) . .
C29 C30 H30A 105.8 . .
C31 C30 H30A 105.8 . .
C29 C30 H30B 105.8 . .
C31 C30 H30B 105.8 . .
H30A C30 H30B 106.2 . .
C32 C31 C30 129(2) . .
C32 C31 H31A 105.0 . .
C30 C31 H31A 105.0 . .
C32 C31 H31B 105.0 . .
C30 C31 H31B 105.0 . .
H31A C31 H31B 105.8 . .
C31 C32 C33 129(2) . .
C31 C32 H32A 105.1 . .
C33 C32 H32A 105.1 . .
C31 C32 H32B 105.1 . .
C33 C32 H32B 105.1 . .
H32A C32 H32B 105.9 . .
C34 C33 C32 129(2) . .
C34 C33 H33A 104.9 . .
C32 C33 H33A 104.9 . .
C34 C33 H33B 104.9 . .
C32 C33 H33B 104.9 . .
H33A C33 H33B 105.8 . .
C35 C34 C33 133(2) . .
C35 C34 H34A 103.9 . .
C33 C34 H34A 103.9 . .
C35 C34 H34B 103.9 . .
C33 C34 H34B 103.9 . .
H34A C34 H34B 105.4 . .
C36 C35 C34 138(3) . .
C36 C35 H35A 102.7 . .
C34 C35 H35A 102.7 . .
C36 C35 H35B 102.7 . .
C34 C35 H35B 102.7 . .
H35A C35 H35B 105.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 S4 112.4(8) . .
C38 C37 H37A 109.1 . .
S4 C37 H37A 109.1 . .
C38 C37 H37B 109.1 . .
S4 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 113.7(11) . .
C37 C38 H38A 108.8 . .
C39 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
C39 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C40 C39 C38 113.4(11) . .
C40 C39 H39A 108.9 . .
C38 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
C38 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C41 C40 C39 113.1(11) . .
C41 C40 H40A 109.0 . .
C39 C40 H40A 109.0 . .
C41 C40 H40B 109.0 . .
C39 C40 H40B 109.0 . .
H40A C40 H40B 107.8 . .
C40 C41 C42 114.1(11) . .
C40 C41 H41A 108.7 . .
C42 C41 H41A 108.7 . .
C40 C41 H41B 108.7 . .
C42 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C43 C42 C41 114.9(11) . .
C43 C42 H42A 108.5 . .
C41 C42 H42A 108.5 . .
C43 C42 H42B 108.5 . .
C41 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
C44 C43 C42 116.3(11) . .
C44 C43 H43A 108.2 . .
C42 C43 H43A 108.2 . .
C44 C43 H43B 108.2 . .
C42 C43 H43B 108.2 . .
H43A C43 H43B 107.4 . .
C43 C44 C45 116.0(11) . .
C43 C44 H44A 108.3 . .
C45 C44 H44A 108.3 . .
C43 C44 H44B 108.3 . .
C45 C44 H44B 108.3 . .
H44A C44 H44B 107.4 . .
C46 C45 C44 115.8(11) . .
C46 C45 H45A 108.3 . .
C44 C45 H45A 108.3 . .
C46 C45 H45B 108.3 . .
C44 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
C47 C46 C45 115.1(12) . .
C47 C46 H46A 108.5 . .
C45 C46 H46A 108.5 . .
C47 C46 H46B 108.5 . .
C45 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C46 C47 C48 116.2(12) . .
C46 C47 H47A 108.2 . .
C48 C47 H47A 108.2 . .
C46 C47 H47B 108.2 . .
C48 C47 H47B 108.2 . .
H47A C47 H47B 107.4 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 S5 110.4(8) . .
C50 C49 H49A 109.6 . .
S5 C49 H49A 109.6 . .
C50 C49 H49B 109.6 . .
S5 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 113.3(10) . .
C49 C50 H50A 108.9 . .
C51 C50 H50A 108.9 . .
C49 C50 H50B 108.9 . .
C51 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
C52 C51 C50 112.8(10) . .
C52 C51 H51A 109.0 . .
C50 C51 H51A 109.0 . .
C52 C51 H51B 109.0 . .
C50 C51 H51B 109.0 . .
H51A C51 H51B 107.8 . .
C51 C52 C53 113.6(10) . .
C51 C52 H52A 108.9 . .
C53 C52 H52A 108.9 . .
C51 C52 H52B 108.9 . .
C53 C52 H52B 108.9 . .
H52A C52 H52B 107.7 . .
C54 C53 C52 114.5(10) . .
C54 C53 H53A 108.6 . .
C52 C53 H53A 108.6 . .
C54 C53 H53B 108.6 . .
C52 C53 H53B 108.6 . .
H53A C53 H53B 107.6 . .
C55 C54 C53 114.8(11) . .
C55 C54 H54A 108.6 . .
C53 C54 H54A 108.6 . .
C55 C54 H54B 108.6 . .
C53 C54 H54B 108.6 . .
H54A C54 H54B 107.5 . .
C56 C55 C54 115.8(11) . .
C56 C55 H55A 108.3 . .
C54 C55 H55A 108.3 . .
C56 C55 H55B 108.3 . .
C54 C55 H55B 108.3 . .
H55A C55 H55B 107.4 . .
C55 C56 C57 115.9(11) . .
C55 C56 H56A 108.3 . .
C57 C56 H56A 108.3 . .
C55 C56 H56B 108.3 . .
C57 C56 H56B 108.3 . .
H56A C56 H56B 107.4 . .
C58 C57 C56 114.8(12) . .
C58 C57 H57A 108.6 . .
C56 C57 H57A 108.6 . .
C58 C57 H57B 108.6 . .
C56 C57 H57B 108.6 . .
H57A C57 H57B 107.6 . .
C59 C58 C57 115.2(13) . .
C59 C58 H58A 108.5 . .
C57 C58 H58A 108.5 . .
C59 C58 H58B 108.5 . .
C57 C58 H58B 108.5 . .
H58A C58 H58B 107.5 . .
C58 C59 C60 115.0(13) . .
C58 C59 H59A 108.5 . .
C60 C59 H59A 108.5 . .
C58 C59 H59B 108.5 . .
C60 C59 H59B 108.5 . .
H59A C59 H59B 107.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 S6 113.2(9) . .
C62 C61 H61A 108.9 . .
S6 C61 H61A 108.9 . .
C62 C61 H61B 108.9 . .
S6 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
C61 C62 C63 109.0(10) . .
C61 C62 H62A 109.9 . .
C63 C62 H62A 109.9 . .
C61 C62 H62B 109.9 . .
C63 C62 H62B 109.9 . .
H62A C62 H62B 108.3 . .
C64 C63 C62 115.2(11) . .
C64 C63 H63A 108.5 . .
C62 C63 H63A 108.5 . .
C64 C63 H63B 108.5 . .
C62 C63 H63B 108.5 . .
H63A C63 H63B 107.5 . .
C63 C64 C65 114.8(12) . .
C63 C64 H64A 108.6 . .
C65 C64 H64A 108.6 . .
C63 C64 H64B 108.6 . .
C65 C64 H64B 108.6 . .
H64A C64 H64B 107.5 . .
C66 C65 C64 116.7(12) . .
C66 C65 H65A 108.1 . .
C64 C65 H65A 108.1 . .
C66 C65 H65B 108.1 . .
C64 C65 H65B 108.1 . .
H65A C65 H65B 107.3 . .
C67 C66 C65 115.9(12) . .
C67 C66 H66A 108.3 . .
C65 C66 H66A 108.3 . .
C67 C66 H66B 108.3 . .
C65 C66 H66B 108.3 . .
H66A C66 H66B 107.4 . .
C66 C67 C68 116.1(13) . .
C66 C67 H67A 108.3 . .
C68 C67 H67A 108.2 . .
C66 C67 H67B 108.3 . .
C68 C67 H67B 108.2 . .
H67A C67 H67B 107.4 . .
C69 C68 C67 115.1(13) . .
C69 C68 H68A 108.5 . .
C67 C68 H68A 108.5 . .
C69 C68 H68B 108.5 . .
C67 C68 H68B 108.5 . .
H68A C68 H68B 107.5 . .
C70 C69 C68 116.0(14) . .
C70 C69 H69A 108.3 . .
C68 C69 H69A 108.3 . .
C70 C69 H69B 108.3 . .
C68 C69 H69B 108.3 . .
H69A C69 H69B 107.4 . .
C69 C70 C71 111.4(15) . .
C69 C70 H70A 109.4 . .
C71 C70 H70A 109.4 . .
C69 C70 H70B 109.4 . .
C71 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C72 C71 C70 112.7(19) . .
C72 C71 H71A 109.1 . .
C70 C71 H71A 109.1 . .
C72 C71 H71B 109.1 . .
C70 C71 H71B 109.1 . .
H71A C71 H71B 107.8 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S5 2.196(4) .
Ni1 S3 2.200(4) .
Ni1 S1 2.201(4) .
Ni1 S2 2.204(4) .
Ni1 Ni2 2.856(3) 2_666
Ni1 Ni3 2.956(3) .
Ni2 S4 2.197(3) .
Ni2 S1 2.198(3) 2_666
Ni2 S3 2.198(4) 2_666
Ni2 S6 2.200(3) .
Ni2 Ni3 2.979(2) .
Ni3 S5 2.190(3) .
Ni3 S6 2.193(4) .
Ni3 S2 2.198(3) .
Ni3 S4 2.200(3) .
S1 C1 1.815(10) .
S2 C13 1.820(10) .
S3 C25 1.834(12) .
S4 C37 1.841(12) .
S5 C49 1.829(11) .
S6 C61 1.830(11) .
C1 C2 1.501(12) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.501(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.525(13) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.490(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.526(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.493(13) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.492(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.488(13) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.539(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.580(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.475(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.533(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.514(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.503(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.507(14) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.516(14) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.480(14) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.500(15) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.489(14) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.498(15) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.459(16) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.495(18) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.356(19) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.47(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.45(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.49(2) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.392(19) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.47(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.38(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.46(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.36(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.38(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.39(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.505(13) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.533(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.520(13) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.514(13) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.516(13) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.509(13) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.501(14) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.517(14) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.488(14) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.469(14) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.483(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.527(13) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.561(13) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.502(13) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.526(13) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.506(13) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.502(14) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.488(13) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.504(14) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.498(14) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.485(15) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.494(15) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.529(13) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.539(14) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.484(14) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C65 1.505(14) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.487(14) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.460(15) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.516(15) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.516(15) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.494(16) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.57(2) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.364(19) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305991
